(2R)-2-(6-bromo-3-fluoro-2-pyridinyl)-1-(1-oxo-1λ6-thia-2,7-diazacyclohept-7-en-1-yl)propan-2-amine

C12H18BrFN4OS — CID 135205737

IUPAC(2R)-2-(6-bromo-3-fluoro-2-pyridinyl)-1-(1-oxo-1λ6-thia-2,7-diazacyclohept-7-en-1-yl)propan-2-amine
SMILESC[C@](N)(CS1(=O)=NCCCCN1)c1nc(Br)ccc1F
InChIInChI=1S/C12H18BrFN4OS/c1-12(15,11-9(14)4-5-10(13)18-11)8-20(19)16-6-2-3-7-17-20/h4-5H,2-3,6-8,15H2,1H3,(H,16,17,19)/t12-/m0/s1
InChIKeyVOOLBQGFUXQLNU-LBPRGKRZSA-N
MW365.27 g/mol
LogP1.92
Rot. Bonds3

About (2R)-2-(6-bromo-3-fluoro-2-pyridinyl)-1-(1-oxo-1λ6-thia-2,7-diazacyclohept-7-en-1-yl)propan-2-amine

(2R)-2-(6-bromo-3-fluoro-2-pyridinyl)-1-(1-oxo-1λ6-thia-2,7-diazacyclohept-7-en-1-yl)propan-2-amine (PubChem CID 135205737) has the molecular formula C12H18BrFN4OS and a molecular weight of 365.27 g/mol. Its IUPAC name is (2R)-2-(6-bromo-3-fluoro-2-pyridinyl)-1-(1-oxo-1λ6-thia-2,7-diazacyclohept-7-en-1-yl)propan-2-amine.

Molecular Properties

Compound Name(2R)-2-(6-bromo-3-fluoro-2-pyridinyl)-1-(1-oxo-1λ6-thia-2,7-diazacyclohept-7-en-1-yl)propan-2-amine
PubChem CID135205737
Molecular FormulaC12H18BrFN4OS
Molecular Weight365.27 g/mol
Exact Mass364.04
IUPAC Name(2R)-2-(6-bromo-3-fluoro-2-pyridinyl)-1-(1-oxo-1λ6-thia-2,7-diazacyclohept-7-en-1-yl)propan-2-amine
SMILESC[C@](N)(CS1(=O)=NCCCCN1)c1nc(Br)ccc1F
InChIInChI=1S/C12H18BrFN4OS/c1-12(15,11-9(14)4-5-10(13)18-11)8-20(19)16-6-2-3-7-17-20/h4-5H,2-3,6-8,15H2,1H3,(H,16,17,19)/t12-/m0/s1
InChIKeyVOOLBQGFUXQLNU-LBPRGKRZSA-N
XLogP1.92
TPSA80.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(6-bromo-3-fluoro-2-pyridinyl)-1-(1-oxo-1λ6-thia-2,7-diazacyclohept-7-en-1-yl)propan-2-amine?
The IUPAC name of (2R)-2-(6-bromo-3-fluoro-2-pyridinyl)-1-(1-oxo-1λ6-thia-2,7-diazacyclohept-7-en-1-yl)propan-2-amine (CID 135205737) is (2R)-2-(6-bromo-3-fluoro-2-pyridinyl)-1-(1-oxo-1λ6-thia-2,7-diazacyclohept-7-en-1-yl)propan-2-amine.
What is the SMILES notation for (2R)-2-(6-bromo-3-fluoro-2-pyridinyl)-1-(1-oxo-1λ6-thia-2,7-diazacyclohept-7-en-1-yl)propan-2-amine?
The canonical SMILES for (2R)-2-(6-bromo-3-fluoro-2-pyridinyl)-1-(1-oxo-1λ6-thia-2,7-diazacyclohept-7-en-1-yl)propan-2-amine is C[C@](N)(CS1(=O)=NCCCCN1)c1nc(Br)ccc1F.
What is the InChIKey of (2R)-2-(6-bromo-3-fluoro-2-pyridinyl)-1-(1-oxo-1λ6-thia-2,7-diazacyclohept-7-en-1-yl)propan-2-amine?
The InChIKey is VOOLBQGFUXQLNU-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H18BrFN4OS/c1-12(15,11-9(14)4-5-10(13)18-11)8-20(19)16-6-2-3-7-17-20/h4-5H,2-3,6-8,15H2,1H3,(H,16,17,19)/t12-/m0/s1.
What are the key properties of (2R)-2-(6-bromo-3-fluoro-2-pyridinyl)-1-(1-oxo-1λ6-thia-2,7-diazacyclohept-7-en-1-yl)propan-2-amine?
(2R)-2-(6-bromo-3-fluoro-2-pyridinyl)-1-(1-oxo-1λ6-thia-2,7-diazacyclohept-7-en-1-yl)propan-2-amine has a molecular weight of 365.27 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(6-bromo-3-fluoro-2-pyridinyl)-1-(1-oxo-1λ6-thia-2,7-diazacyclohept-7-en-1-yl)propan-2-amine is sourced from PubChem (CID 135205737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).